2-[4-({[1-(2-methoxyphenyl)ethyl](methyl)amino}methyl)phenyl]-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 831076
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN(C(c2c(OC)cccc2)C)C)cc1
• Canonical SMILES: COc1ccccc1C(N(Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C)C)C
• InChI: InChI=1S/C23H27N3O2/c1-15-16(2)24-22(25-23(15)27)19-12-10-18(11-13-19)14-26(4)17(3)20-8-6-7-9-21(20)28-5/h6-13,17H,14H2,1-5H3,(H,24,25,27)
• InChIKey: IWGMVOJTZYEFHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[1-(2-methoxyphenyl)ethyl](methyl)amino}methyl)phenyl]-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-({[1-(2-methoxyphenyl)ethyl](methyl)amino}methyl)phenyl]-5,6-dimethyl-3H-pyrimidin-4-one
• 别名: 2-(4-{[[1-(2-methoxyphenyl)ethyl](methyl)amino]methyl}phenyl)-5,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.075139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3263165
• LogD (pH = 7.4): 3.088725
• Log P: 3.575518
• 摩尔折射率: 114.2337 cm^3
• 极化性: 43.339954 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.01
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6